Receptor
PDB id Resolution Class Description Source Keywords
1YYN 2.3 Å EC: 3.4.24.68 A COMMON BINDING SITE FOR DISIALYLLACTOSE AND A TRI-PEPTIDE IN THE C-FRAGMENT OF TETANUS NEUROTOXIN CLOSTRIDIUM TETANI TETANUS TOXIN GD3 GANGLIOSIDE X-RAY CRYSTALLOGRAPHY BETA-TREFOIL INHIBITORS HYDROLASE
Ref.: COMMON BINDING SITE FOR DISIALYLLACTOSE AND TRI-PEPTIDE IN C-FRAGMENT OF TETANUS NEUROTOXIN PROTEINS V. 61 288 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA SIA GLA BGC A:2000;
Valid;
none;
submit data
922.793 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DLL 1.8 Å EC: 3.4.24.68 THE HC FRAGEMENT OF TETANUS TOXIN COMPLEXED WITH LACTOSE CLOSTRIDIUM TETANI BETA TREFOIL JELLY ROLL TOXIN
Ref.: THE STRUCTURES OF THE H(C) FRAGMENT OF TETANUS TOXI CARBOHYDRATE SUBUNIT COMPLEXES PROVIDE INSIGHT INTO GANGLIOSIDE BINDING. J.BIOL.CHEM. V. 275 8889 2000
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FV3 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
2 1YYN - SIA SIA GLA BGC n/a n/a
3 1DLL - LAT C12 H22 O11 C([C@@H]1[....
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
7 1YXW - TYR GLU TRP n/a n/a
8 3HN1 - SIA SIA n/a n/a
9 1DIW - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FV3 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
2 1YYN - SIA SIA GLA BGC n/a n/a
3 1DLL - LAT C12 H22 O11 C([C@@H]1[....
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
7 1YXW - TYR GLU TRP n/a n/a
8 3HN1 - SIA SIA n/a n/a
9 1DIW - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FV3 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
2 1YYN - SIA SIA GLA BGC n/a n/a
3 1DLL - LAT C12 H22 O11 C([C@@H]1[....
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
7 1YXW - TYR GLU TRP n/a n/a
8 3HN1 - SIA SIA n/a n/a
9 1DIW - GAL C6 H12 O6 C([C@@H]1[....
10 2VU9 - GAL BGC GAL SIA NGA SIA n/a n/a
11 3RSJ - GAL SIA NGA GAL SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA SIA GLA BGC; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SIA SIA GAL 1 1
2 SIA SIA GLA BGC 1 1
3 SIA SIA GAL NGA GAL 0.909091 1
4 GLA GLC SIA 0.861386 0.943396
5 BGC SIA GAL 0.861386 0.943396
6 SIA GAL BGC 0.861386 0.943396
7 BGC GAL SIA 0.861386 0.943396
8 SIA BGC GAL 0.861386 0.943396
9 SIA GAL GLC 0.861386 0.943396
10 GAL BGC SIA 0.861386 0.943396
11 SIA SIA GAL NGA GAL SIA 0.786325 1
12 GAL NGA GAL SIA 0.781818 0.981132
13 SIA GAL NGA GAL 0.781818 0.981132
14 SIA GAL SIA GLC NGA 0.77686 1
15 SIA GAL SIA BGC NGA 0.77686 1
16 SIA SIA GAL 0.754717 1
17 MN0 GAL GLC 0.743119 0.907407
18 BGC GAL SIA SIA GAL NGA 0.737288 0.981132
19 GAL BGC GAL SIA NGA SIA 0.737288 0.981132
20 NAG SIA GAL 0.724771 0.981132
21 SIA GAL NAG 0.724771 0.981132
22 SLT 0.722222 0.924528
23 GAL SIA NGA GAL SIA 0.675214 0.981132
24 GAL NGA GAL BGC SIA 0.674797 0.981132
25 BGC GAL SIA NGA GAL 0.674797 0.981132
26 SIA GAL BGC NGA GAL 0.674797 0.981132
27 GAL NGA SIA GAL BGC 0.674797 0.981132
28 BGC GAL CEQ SLB NGA GAL SIA SIA 0.671533 0.883333
29 NGA GAL SIA 0.669643 0.981132
30 SIA GAL A2G 0.669643 0.981132
31 NAG GAL NGC 0.666667 0.944444
32 SIA GAL BGC NGA 0.661157 0.981132
33 BGC GAL SIA NGA 0.661157 0.981132
34 GAL BGC SIA NGA 0.661157 0.981132
35 SIA GAL NGS 0.65 0.8
36 BGC GAL SIA NGA GAL SIA 0.649254 0.83871
37 NAG FUC SIA GAL 0.639344 0.981132
38 SIA GAL NDG FUC 0.639344 0.981132
39 NDG FUC SIA GAL 0.639344 0.981132
40 SIA GLA NAG FUC 0.639344 0.981132
41 FUC NDG GAL SIA 0.639344 0.981132
42 SIA GAL NAG FUC 0.639344 0.981132
43 SIA GAL 0.622642 0.943396
44 SIA GAL NAG SIA 0.614754 0.962963
45 SIA GAL MAG FUC 0.612903 0.944444
46 GAL SIA NGA GAL 0.606557 0.981132
47 4U2 0.603448 0.962264
48 SIA GAL NDG SIA 0.601626 0.928571
49 SIA GAL SIA BGC NGA CEQ 0.594406 0.815385
50 SIA GLA NGS FUC 0.590909 0.8
51 SIA GAL NAG GAL GLC 0.587786 0.962963
52 BGC GAL NAG SIA GAL 0.587786 0.962963
53 SIA GAL NAG GAL BGC 0.587786 0.962963
54 SIA GAL NGA 0.575 0.981132
55 SIA SIA SIA SIA SIA SIA SIA 0.563636 0.981132
56 SLB SIA SIA SIA SIA 0.563636 0.981132
57 SIA SIA SIA SLB 0.563636 0.981132
58 SLB SIA SIA 0.563636 0.981132
59 SIA 2FG 0.5625 0.877193
60 SIA GAL BGC 16C 0.5625 0.854839
61 4U0 0.561983 0.907407
62 SLB SIA 0.554545 0.981132
63 SIA SIA 0.554545 0.981132
64 SIA SIA SIA 0.552632 0.981132
65 BGC 18C GAL SIA 0.544218 0.854839
66 5N6 GAL 0.543103 0.944444
67 SIA 2FG NAG 0.540323 0.912281
68 NGC MBG 0.53913 0.890909
69 NGC GAL NGA POL AZI 0.537313 0.772727
70 Z3Q GAL 5N6 0.533835 0.825397
71 NAG GAL SIA 0.52 0.962963
72 GAL NAG SIA GAL 0.492537 0.962963
73 SIA GAL NAG GAL 0.492537 0.962963
74 SIA NAG GAL 0.492188 0.928571
75 SIA NAG GAL GAL 0.484848 0.962963
76 GAL SIA 0.474138 0.925926
77 GAL TNR SIA 0.473684 0.945455
78 4U1 0.472868 0.944444
79 BGC 18C GAL NGA SIA GAL 0.461078 0.854839
80 SIA CMO 0.439252 0.854545
81 NAG GAL BGC 0.410256 0.849057
82 GLC GAL NAG GAL 0.408333 0.849057
83 BGC GAL NAG GAL 0.403361 0.849057
84 GAL NAG GAL BGC 0.403361 0.849057
85 LAT NAG GAL 0.403361 0.849057
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DLL; Ligand: LAT; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 1dll.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P31 EPU 0.01929 0.40807 1.5873
2 1P3D UMA 0.03763 0.40254 1.5873
3 4P25 FUC GAL NAG FUC 0.006865 0.42989 1.65563
4 1D1T NAD 0.03961 0.40641 2.14477
5 2R5T ANP 0.02322 0.40633 2.14477
6 4RYD 2UE ARG TBG ARG 00S 0.04181 0.40222 2.26757
7 4MIB 28M 0.04683 0.42712 3.40136
8 2ZFN ACO 0.01983 0.41735 3.85488
9 1ATL 0QI 0.03066 0.4019 3.9604
10 1N5D NDP 0.04502 0.40313 4.16667
11 1DSS NAD 0.02362 0.41208 4.2042
12 1GAR U89 0.04205 0.40566 4.24528
13 3CIF NAD 0.03925 0.40175 4.45682
14 3E5H GNP 0.03675 0.40063 4.49438
15 1FFU FAD 0.02451 0.42225 4.7619
16 5UWT GNP 0.0416 0.40033 5.06329
17 2BP1 NDP 0.02848 0.4175 5.27778
18 2C91 NAP 0.02727 0.41828 5.6213
19 3LF0 ATP 0.02522 0.40687 6.14035
20 3DBK RDF 0.01164 0.41861 6.64452
21 4ZX2 4TE 0.01076 0.40111 7.20721
22 4YNM SAM 0.01844 0.40738 7.52212
23 4POJ 2VP 0.02384 0.40951 9.95671
24 4M8E 29V 0.027 0.40469 9.95671
25 4Z3X MTE 0.03773 0.42822 10.6145
26 2DYS PSC 0.0344 0.4092 20
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